[(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

C16H12Cl2F3NO2 — CID 58733951

IUPAC[(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2cccc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2O1
InChIInChI=1S/C16H12Cl2F3NO2/c17-11-4-8(16(19,20)21)5-12(18)14(11)10-2-1-3-13-15(10)24-9(6-22)7-23-13/h1-5,9H,6-7,22H2/t9-/m0/s1
InChIKeyCWWLPEVIVOJKER-VIFPVBQESA-N
MW378.18 g/mol
LogP4.78
Rot. Bonds2

About [(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

[(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 58733951) has the molecular formula C16H12Cl2F3NO2 and a molecular weight of 378.18 g/mol. Its IUPAC name is [(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID58733951
Molecular FormulaC16H12Cl2F3NO2
Molecular Weight378.18 g/mol
Exact Mass377.02
IUPAC Name[(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2cccc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2O1
InChIInChI=1S/C16H12Cl2F3NO2/c17-11-4-8(16(19,20)21)5-12(18)14(11)10-2-1-3-13-15(10)24-9(6-22)7-23-13/h1-5,9H,6-7,22H2/t9-/m0/s1
InChIKeyCWWLPEVIVOJKER-VIFPVBQESA-N
XLogP4.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of [(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 58733951) is [(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for [(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for [(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is NC[C@H]1COc2cccc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2O1.
What is the InChIKey of [(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is CWWLPEVIVOJKER-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12Cl2F3NO2/c17-11-4-8(16(19,20)21)5-12(18)14(11)10-2-1-3-13-15(10)24-9(6-22)7-23-13/h1-5,9H,6-7,22H2/t9-/m0/s1.
What are the key properties of [(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
[(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 378.18 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 58733951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).